(1-{[4-(difluoromethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol

• ChemBase ID: 839006
• Molecular Formular: C22H27F2NO3
• Molecular Mass: 391.4514864
• Monoisotopic Mass: 391.19590017
• SMILES: N1(Cc2ccc(OC(F)F)cc2)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C22H27F2NO3/c23-21(24)28-20-8-6-18(7-9-20)16-25-13-10-22(17-26,11-14-25)12-15-27-19-4-2-1-3-5-19/h1-9,21,26H,10-17H2
• InChIKey: URGKRPLOUVMIFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[4-(difluoromethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{[4-(difluoromethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• Synonyms: [1-[4-(difluoromethoxy)benzyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2736274
• LogD (pH = 7.4): 3.0172734
• Log P: 4.1824327
• Molar Refractivity: 104.8028 cm^3
• Polarizability: 40.50766 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.95
• LOG S: -4.1
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 8